Crystallography Open Database

Information card for entry 4033992

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Structure parameters

Formula	C21 H34 O4 Si
Calculated formula	C21 H34 O4 Si
SMILES	[Si](OC[C@]12[C@H]3C(=O)[C@@H]([C@H]([C@@]13CC=C)C[C@@H]2C(=O)OC)C)(C)(C)C(C)(C)C.[Si](OC[C@@]12[C@@H]3C(=O)[C@H]([C@@H]([C@]13CC=C)C[C@H]2C(=O)OC)C)(C)(C)C(C)(C)C
Title of publication	Formal Synthesis of (±)-Pentalenolactone A Methyl Ester.
Authors of publication	Niu, Guang-Hao; Liu, Pin-Heng; Hung, Wei-Chun; Tseng, Ping-Yao; Chuang, Gary Jing
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	10172 - 10182
a	11.8826 ± 0.0002 Å
b	14.0278 ± 0.0002 Å
c	14.7882 ± 0.0003 Å
α	67.8036 ± 0.0008°
β	70.5153 ± 0.0008°
γ	77.3415 ± 0.001°
Cell volume	2139.34 ± 0.07 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033992.cif
222560	2019-11-04	cif/ Adding structures of 4033992 via cif-deposit CGI script.	4033992.cif